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Home > Nitro Compounds > 77834-68-5
77834-68-5 | 1,3-Propanediol, 1-(3,4-dimethoxyphenyl)-2-nitro-
CAS No: 77834-68-5 Catalog No: AG0057DQ MDL No:
Product Description
Catalog Number:
AG0057DQ
Chemical Name:
1,3-Propanediol, 1-(3,4-dimethoxyphenyl)-2-nitro-
CAS Number:
77834-68-5
Molecular Formula:
C11H15NO6
Molecular Weight:
257.2399
IUPAC Name:
1-(3,4-dimethoxyphenyl)-2-nitropropane-1,3-diol
InChI:
InChI=1S/C11H15NO6/c1-17-9-4-3-7(5-10(9)18-2)11(14)8(6-13)12(15)16/h3-5,8,11,13-14H,6H2,1-2H3
InChI Key:
ARDHFTUSPJXLIR-UHFFFAOYSA-N
SMILES:
OCC(C(c1ccc(c(c1)OC)OC)O)[N+](=O)[O-]
Properties
Complexity:
269
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
257.09g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
257.242g/mol
Monoisotopic Mass:
257.09g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
105A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
XLogP3:
0.2
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